carbon monoxide;iron;9-methoxy-2-azaspiro[5.5]undeca-8,10-dien-1-one

C14H15FeNO5 — CID 11759383

IUPACcarbon monoxide;iron;9-methoxy-2-azaspiro[5.5]undeca-8,10-dien-1-one
SMILESCOC1=CCC2(C=C1)CCCNC2=O.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C11H15NO2.3CO.Fe/c1-14-9-3-6-11(7-4-9)5-2-8-12-10(11)13;3*1-2;/h3-4,6H,2,5,7-8H2,1H3,(H,12,13);;;;
InChIKeyXOKQQUJKGYLYLR-UHFFFAOYSA-N
MW333.12 g/mol
LogP1.26
Rot. Bonds1

About carbon monoxide;iron;9-methoxy-2-azaspiro[5.5]undeca-8,10-dien-1-one

carbon monoxide;iron;9-methoxy-2-azaspiro[5.5]undeca-8,10-dien-1-one (PubChem CID 11759383) has the molecular formula C14H15FeNO5 and a molecular weight of 333.12 g/mol. Its IUPAC name is carbon monoxide;iron;9-methoxy-2-azaspiro[5.5]undeca-8,10-dien-1-one.

Molecular Properties

Compound Namecarbon monoxide;iron;9-methoxy-2-azaspiro[5.5]undeca-8,10-dien-1-one
PubChem CID11759383
Molecular FormulaC14H15FeNO5
Molecular Weight333.12 g/mol
Exact Mass333.03
IUPAC Namecarbon monoxide;iron;9-methoxy-2-azaspiro[5.5]undeca-8,10-dien-1-one
SMILESCOC1=CCC2(C=C1)CCCNC2=O.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C11H15NO2.3CO.Fe/c1-14-9-3-6-11(7-4-9)5-2-8-12-10(11)13;3*1-2;/h3-4,6H,2,5,7-8H2,1H3,(H,12,13);;;;
InChIKeyXOKQQUJKGYLYLR-UHFFFAOYSA-N
XLogP1.26
TPSA98.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.12
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carbon monoxide;iron;9-methoxy-2-azaspiro[5.5]undeca-8,10-dien-1-one?
The IUPAC name of carbon monoxide;iron;9-methoxy-2-azaspiro[5.5]undeca-8,10-dien-1-one (CID 11759383) is carbon monoxide;iron;9-methoxy-2-azaspiro[5.5]undeca-8,10-dien-1-one.
What is the SMILES notation for carbon monoxide;iron;9-methoxy-2-azaspiro[5.5]undeca-8,10-dien-1-one?
The canonical SMILES for carbon monoxide;iron;9-methoxy-2-azaspiro[5.5]undeca-8,10-dien-1-one is COC1=CCC2(C=C1)CCCNC2=O.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe].
What is the InChIKey of carbon monoxide;iron;9-methoxy-2-azaspiro[5.5]undeca-8,10-dien-1-one?
The InChIKey is XOKQQUJKGYLYLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2.3CO.Fe/c1-14-9-3-6-11(7-4-9)5-2-8-12-10(11)13;3*1-2;/h3-4,6H,2,5,7-8H2,1H3,(H,12,13);;;;.
What are the key properties of carbon monoxide;iron;9-methoxy-2-azaspiro[5.5]undeca-8,10-dien-1-one?
carbon monoxide;iron;9-methoxy-2-azaspiro[5.5]undeca-8,10-dien-1-one has a molecular weight of 333.12 g/mol, XLogP of 1.26, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carbon monoxide;iron;9-methoxy-2-azaspiro[5.5]undeca-8,10-dien-1-one is sourced from PubChem (CID 11759383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).